N-[(1S)-1-(2,5-difluorophenyl)-2-hydroxyethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide

C23H21F2N7O2 — CID 162365757

IUPACN-[(1S)-1-(2,5-difluorophenyl)-2-hydroxyethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
SMILESCn1c(CNc2cccc(C(=O)N[C@H](CO)c3cc(F)ccc3F)c2)nnc1-c1ccncn1
InChIInChI=1S/C23H21F2N7O2/c1-32-21(30-31-22(32)19-7-8-26-13-28-19)11-27-16-4-2-3-14(9-16)23(34)29-20(12-33)17-10-15(24)5-6-18(17)25/h2-10,13,20,27,33H,11-12H2,1H3,(H,29,34)/t20-/m1/s1
InChIKeySLHHTAJUOAYPEB-HXUWFJFHSA-N
MW465.46 g/mol
LogP2.63
Rot. Bonds8

About N-[(1S)-1-(2,5-difluorophenyl)-2-hydroxyethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide

N-[(1S)-1-(2,5-difluorophenyl)-2-hydroxyethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide (PubChem CID 162365757) has the molecular formula C23H21F2N7O2 and a molecular weight of 465.46 g/mol. Its IUPAC name is N-[(1S)-1-(2,5-difluorophenyl)-2-hydroxyethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide.

Molecular Properties

Compound NameN-[(1S)-1-(2,5-difluorophenyl)-2-hydroxyethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
PubChem CID162365757
Molecular FormulaC23H21F2N7O2
Molecular Weight465.46 g/mol
Exact Mass465.17
IUPAC NameN-[(1S)-1-(2,5-difluorophenyl)-2-hydroxyethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
SMILESCn1c(CNc2cccc(C(=O)N[C@H](CO)c3cc(F)ccc3F)c2)nnc1-c1ccncn1
InChIInChI=1S/C23H21F2N7O2/c1-32-21(30-31-22(32)19-7-8-26-13-28-19)11-27-16-4-2-3-14(9-16)23(34)29-20(12-33)17-10-15(24)5-6-18(17)25/h2-10,13,20,27,33H,11-12H2,1H3,(H,29,34)/t20-/m1/s1
InChIKeySLHHTAJUOAYPEB-HXUWFJFHSA-N
XLogP2.63
TPSA117.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.46
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2,5-difluorophenyl)-2-hydroxyethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide?
The IUPAC name of N-[(1S)-1-(2,5-difluorophenyl)-2-hydroxyethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide (CID 162365757) is N-[(1S)-1-(2,5-difluorophenyl)-2-hydroxyethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide.
What is the SMILES notation for N-[(1S)-1-(2,5-difluorophenyl)-2-hydroxyethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide?
The canonical SMILES for N-[(1S)-1-(2,5-difluorophenyl)-2-hydroxyethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide is Cn1c(CNc2cccc(C(=O)N[C@H](CO)c3cc(F)ccc3F)c2)nnc1-c1ccncn1.
What is the InChIKey of N-[(1S)-1-(2,5-difluorophenyl)-2-hydroxyethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide?
The InChIKey is SLHHTAJUOAYPEB-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H21F2N7O2/c1-32-21(30-31-22(32)19-7-8-26-13-28-19)11-27-16-4-2-3-14(9-16)23(34)29-20(12-33)17-10-15(24)5-6-18(17)25/h2-10,13,20,27,33H,11-12H2,1H3,(H,29,34)/t20-/m1/s1.
What are the key properties of N-[(1S)-1-(2,5-difluorophenyl)-2-hydroxyethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide?
N-[(1S)-1-(2,5-difluorophenyl)-2-hydroxyethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide has a molecular weight of 465.46 g/mol, XLogP of 2.63, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2,5-difluorophenyl)-2-hydroxyethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide is sourced from PubChem (CID 162365757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).